Cas no 89303-33-3 (Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]-)
![Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]- structure](https://ossimg.kuujia.com/scimg/89500/89303-33-3x500.png)
89303-33-3 structure
Product Name:Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]-
CAS No:89303-33-3
MF:C14H13NO4S
MW:291.32232260704
CID:604850
PubChem ID:13256953
Update Time:2025-04-19
Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]-
- 1-(benzenesulfonylmethyl)-3-methyl-2-nitrobenzene
- 2-nitro-3-methylbenzyl phenyl sulfone
- DTXSID30532400
- 1-[(Benzenesulfonyl)methyl]-3-methyl-2-nitrobenzene
- 89303-33-3
-
- Inchi： 1S/C14H13NO4S/c1-11-6-5-7-12(14(11)15(16)17)10-20(18,19)13-8-3-2-4-9-13/h2-9H,10H2,1H3
- InChI Key： RFXNGADBWKMVBK-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)(CC1C=CC=C(C)C=1[N+](=O)[O-])(=O)=O
Computed Properties
- Exact Mass: 291.05700
- Monoisotopic Mass: 291.05652907g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 3
- Complexity: 431
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 88.3?2
Experimental Properties
- PSA: 88.34000
- LogP: 4.48110
Benzene, 1-methyl-2-nitro-3-[(phenylsulfonyl)methyl]- Related Literature
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Ying Li,Weirong Yao,Yunfei Xie,Renjun Pei RSC Adv., 2015,5, 98724-98729
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